5-(2,6-difluorophenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 501200
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C(c1ccncn1)C
• InChI: InChI=1S/C18H16F2N4O3/c1-11(15-6-7-21-10-22-15)24(2)18(25)16-8-12(27-23-16)9-26-17-13(19)4-3-5-14(17)20/h3-8,10-11H,9H2,1-2H3
• InChIKey: ZKAALUFNUALOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2450175
• LogD (pH = 7.4): 2.2450395
• Log P: 2.2450397
• 摩尔折射率: 92.6345 cm^3
• 极化性: 34.1255 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.53
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6